4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)

C136H117Ir3N3O6 — CID 157309789

IUPAC4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)
SMILESCC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)nccc32)c1.CC1(C)c2ccccc2-c2c(-c3cc[c-]c(-c4nccc5c4ccc4ccccc45)c3)cccc21.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[c-]1cc(-c2c3ccccc3cc3ccccc23)ccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C48H34N.C34H24N.C33H20N.C11H20O2.2C5H8O2.3Ir/c1-47(2,3)34-22-25-35-33(28-34)21-24-41-36(35)26-27-49-46(41)31-18-16-30(17-19-31)32-20-23-40-39-12-6-9-15-44(39)48(45(40)29-32)42-13-7-4-10-37(42)38-11-5-8-14-43(38)48;1-34(2)30-15-6-5-13-29(30)32-26(14-8-16-31(32)34)23-10-7-11-24(21-23)33-28-18-17-22-9-3-4-12-25(22)27(28)19-20-35-33;1-4-10-27-22(7-1)17-18-31-30(27)19-20-34-33(31)24-15-13-23(14-16-24)32-28-11-5-2-8-25(28)21-26-9-3-6-12-29(26)32;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;/h4-18,20-29H,1-3H3;3-10,12-21H,1-2H3;1-15,17-21H;7,12H,1-6H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;/p+3
InChIKeyVGXVBOSFISAZAM-UHFFFAOYSA-Q
MW2466.10 g/mol
LogP34.90
Rot. Bonds9

About 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)

4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium) (PubChem CID 157309789) has the molecular formula C136H117Ir3N3O6 and a molecular weight of 2466.10 g/mol. Its IUPAC name is 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium).

Molecular Properties

Compound Name4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)
PubChem CID157309789
Molecular FormulaC136H117Ir3N3O6
Molecular Weight2466.10 g/mol
Exact Mass2466.78
IUPAC Name4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)
SMILESCC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)nccc32)c1.CC1(C)c2ccccc2-c2c(-c3cc[c-]c(-c4nccc5c4ccc4ccccc45)c3)cccc21.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[c-]1cc(-c2c3ccccc3cc3ccccc23)ccc1-c1nccc2c1ccc1ccccc12
InChIInChI=1S/C48H34N.C34H24N.C33H20N.C11H20O2.2C5H8O2.3Ir/c1-47(2,3)34-22-25-35-33(28-34)21-24-41-36(35)26-27-49-46(41)31-18-16-30(17-19-31)32-20-23-40-39-12-6-9-15-44(39)48(45(40)29-32)42-13-7-4-10-37(42)38-11-5-8-14-43(38)48;1-34(2)30-15-6-5-13-29(30)32-26(14-8-16-31(32)34)23-10-7-11-24(21-23)33-28-18-17-22-9-3-4-12-25(22)27(28)19-20-35-33;1-4-10-27-22(7-1)17-18-31-30(27)19-20-34-33(31)24-15-13-23(14-16-24)32-28-11-5-2-8-25(28)21-26-9-3-6-12-29(26)32;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;/h4-18,20-29H,1-3H3;3-10,12-21H,1-2H3;1-15,17-21H;7,12H,1-6H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;/p+3
InChIKeyVGXVBOSFISAZAM-UHFFFAOYSA-Q
XLogP34.90
TPSA163.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002466.10
LogP ≤ 534.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium) with MolForge

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Related Compounds

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153502227
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639281
1-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-3-deuterio-6-propan-2-ylisoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639286
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-3-deuterio-1-(3-methyl-5-propan-2-ylbenzene-2-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639324
bis(6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline);(Z)-3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;iridium
CID 155639333
6-cyclopentyl-1-[4-(4,4-dimethylcyclohexyl)-1H-naphthalen-1-id-2-yl]isoquinoline;(Z)-1-(4,4-dimethylcyclohexyl)-5,5,5-trifluoro-1-hydroxy-4,4-dimethylpent-1-en-3-one;iridium
CID 156621922
6-cyclopentyl-3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-3,7-diethyl-9,9-difluoro-6-hydroxydec-5-en-4-one;iridium
CID 156677166
4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876
6-Cyclopentyl-3-deuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-2-id-1-yl]isoquinoline;6-cyclopentyl-3,4-dideuterio-1-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;3-deuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,4-dideuterio-1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;3,7-diethyl-9-fluoro-6-hydroxynon-5-en-4-one;3,7-diethyl-9,9,9-trifluoro-6-hydroxynon-5-en-4-one;bis(iridium)
CID 157283003
3,7-Diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;tris(4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-9-(trifluoromethyl)benzo[f]isoquinoline);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium)
CID 157344133
6-Cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;bis(iridium);bis(1,1,1-trifluoro-5-hydroxy-2,2,7-trimethyloct-4-en-3-one)
CID 157495505
tetrakis(5,5-dimethyl-3-(1H-naphthalen-1-id-2-yl)indeno[1,2-c]pyridine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 157560595

Frequently Asked Questions

What is the IUPAC name of 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)?
The IUPAC name of 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium) (CID 157309789) is 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium).
What is the SMILES notation for 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)?
The canonical SMILES for 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium) is CC(C)(C)c1ccc2c(ccc3c(-c4[c-]cc(-c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc4)nccc32)c1.CC1(C)c2ccccc2-c2c(-c3cc[c-]c(-c4nccc5c4ccc4ccccc45)c3)cccc21.[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[H]/[O+]=C(\C)C=C(C)O.[H]/[O+]=C(\C)C=C(C)O.[Ir].[Ir].[Ir].[c-]1cc(-c2c3ccccc3cc3ccccc23)ccc1-c1nccc2c1ccc1ccccc12.
What is the InChIKey of 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)?
The InChIKey is VGXVBOSFISAZAM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C48H34N.C34H24N.C33H20N.C11H20O2.2C5H8O2.3Ir/c1-47(2,3)34-22-25-35-33(28-34)21-24-41-36(35)26-27-49-46(41)31-18-16-30(17-19-31)32-20-23-40-39-12-6-9-15-44(39)48(45(40)29-32)42-13-7-4-10-37(42)38-11-5-8-14-43(38)48;1-34(2)30-15-6-5-13-29(30)32-26(14-8-16-31(32)34)23-10-7-11-24(21-23)33-28-18-17-22-9-3-4-12-25(22)27(28)19-20-35-33;1-4-10-27-22(7-1)17-18-31-30(27)19-20-34-33(31)24-15-13-23(14-16-24)32-28-11-5-2-8-25(28)21-26-9-3-6-12-29(26)32;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-4(6)3-5(2)7;;;/h4-18,20-29H,1-3H3;3-10,12-21H,1-2H3;1-15,17-21H;7,12H,1-6H3;2*3,6H,1-2H3;;;/q3*-1;;;;;;/p+3.
What are the key properties of 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium)?
4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium) has a molecular weight of 2466.10 g/mol, XLogP of 34.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anthracen-9-ylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-tert-butyl-4-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;4-[3-(9,9-dimethylfluoren-4-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;bis(4-hydroxypent-3-en-2-ylideneoxidanium);(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;tris(iridium) is sourced from PubChem (CID 157309789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).